Basic information
- CAS
522652-47-7- Standard SMILES
Cc1cc2sc3nc(=O)n(-c4ccccc4)c(=O)n3c2cc1C- InChIKey
HKVVFSUKMHHROE-UHFFFAOYSA-N- Molecular formula
- C17H13N3O2S
- Average molar mass
- 323.4 g/mol
- Monoisotopic mass
- 323.07284784
Names & identifiers
- Preferred name
- 7,8-dimethyl-3-phenyl-2H-[1,3,5]triazino[2,1-b][1,3]benzothiazole-2,4(3H)-dione
- IUPAC
- 7,8-dimethyl-3-phenyl-[1,3,5]triazino[2,1-b][1,3]benzothiazole-2,4-dione
Names & synonyms
7,8-dimethyl-3-phenyl-2H-[1,3,5]triazino[2,1-b][1,3]benzothiazole-2,4(3H)-dione522652-47-7MLS000769483CHEMBL1607139DTXSID401322085HMS2801F07STK7891177,8-dimethyl-3-phenyl-[1,3,5]triazino[2,1-b][1,3]benzothiazole-2,4-dioneAKOS005611674SMR0004341966,7-Dimethyl-3-phenyl-9-thia-1,3,4a-triaza-fluorene-2,4-dione7,8-dimethyl-3-phenyl-2H-benzo[4,5]thiazolo[3,2-a][1,3,5]triazine-2,4(3H)-dione
Database identifiers
- CAS
522652-47-7- PubChem CID
- 930574
- DTXSID
DTXSID401322085- ChEMBL
CHEMBL1607139
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 78.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 558
Experimental & physicochemical properties
Solubility5.8 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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